| SpectraBase Compound ID | MfZGBHTT3m |
|---|---|
| InChI | InChI=1S/C16H16F9NO4/c1-28-10-5-8(30-7-12(17)18)6-11(29-2)9(10)3-4-26-13(27)14(19,20)15(21,22)16(23,24)25/h5-6,12H,3-4,7H2,1-2H3,(H,26,27) |
| InChIKey | RZJLNAVJWGIGTA-UHFFFAOYSA-N |
| Mol Weight | 457.29 g/mol |
| Molecular Formula | C16H16F9NO4 |
| Exact Mass | 457.093561 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1OC8iQCOu7Y |
|---|---|
| Name | psi-2C-o-21.5 hfb |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 457.093561462 u |
| Formula | C16H16F9NO4 |
| InChI | InChI=1S/C16H16F9NO4/c1-28-10-5-8(30-7-12(17)18)6-11(29-2)9(10)3-4-26-13(27)14(19,20)15(21,22)16(23,24)25/h5-6,12H,3-4,7H2,1-2H3,(H,26,27) |
| InChIKey | RZJLNAVJWGIGTA-UHFFFAOYSA-N |
| Molecular Weight | 457.293 g/mol |
| SMILES | C(C(C(NCCC1=C(C=C(C=C1OC)OCC(F)F)OC)=O)(F)F)(C(F)(F)F)(F)F |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.848041 |